3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

C28H24BrN3O9 — CID 126084140

About 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid

3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126084140) has the molecular formula C28H24BrN3O9 and a molecular weight of 626.42 g/mol. Its IUPAC name is 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126084140
• Molecular Formula: C28H24BrN3O9
• Molecular Weight: 626.42 g/mol
• Exact Mass: 625.07
• IUPAC Name: 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
• SMILES: O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)C2=C1CCCC2=O
• InChI: InChI=1S/C28H24BrN3O9/c29-17-13-15(7-9-23(17)41-24-10-8-16(31(37)38)14-20(24)32(39)40)26-27-18(3-1-5-21(27)33)30(12-11-25(35)36)19-4-2-6-22(34)28(19)26/h7-10,13-14,26H,1-6,11-12H2,(H,35,36)
• InChIKey: AAOYFBVLHJKCQO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.42
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid (CID 126084140) is 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid.

What is the SMILES notation for 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The canonical SMILES for 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)C2=C1CCCC2=O.

What is the InChIKey of 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is AAOYFBVLHJKCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O9/c29-17-13-15(7-9-23(17)41-24-10-8-16(31(37)38)14-20(24)32(39)40)26-27-18(3-1-5-21(27)33)30(12-11-25(35)36)19-4-2-6-22(34)28(19)26/h7-10,13-14,26H,1-6,11-12H2,(H,35,36).

What are the key properties of 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid?

3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 626.42 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126084140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).